iterations/neb0_image04_iter23.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848375544273 0.307132498215 0.0628716018554} Si1 1 0.0 1
14 {} {0.84878197698 0.385126794431 0.444688585717} Si2 2 0.0 1
14 {} {0.0982942050228 0.307001599756 0.19304712725} Si3 3 0.0 1
14 {} {0.0984561492949 0.383164784818 0.317766977509} Si4 4 0.0 1
14 {} {0.856228304664 0.5416205102 0.436781726738} Si5 5 0.0 1
14 {} {0.103275132802 0.53732173876 0.306988467653} Si6 6 0.0 1
14 {} {0.848180144265 0.458336969185 0.0657433287881} Si7 7 0.0 1
14 {} {0.844889315852 0.22932641296 0.442155614379} Si8 8 0.0 1
14 {} {0.0992033779458 0.458320304844 0.192700845572} Si9 9 0.0 1
14 {} {0.0947961309047 0.228584417056 0.313950351325} Si10 10 0.0 1
8 {} {0.359474014491 0.59452622398 0.518207669061} O1 11 0.0 1
14 {} {0.333793895323 0.659491430987 0.526853436939} Si11 12 0.0 1
8 {} {0.111843761215 0.589483231935 0.211441448697} O2 13 0.0 1
1 {} {0.0123376623068 0.593578023068 0.151280974599} H1 14 0.0 1
8 {} {0.333869674986 0.177856956159 0.541181066766} O3 15 0.0 1
1 {} {0.933034224119 0.174759974429 0.601597484774} H2 16 0.0 1
8 {} {0.0835926960621 0.176949341666 0.215912184896} O4 17 0.0 1
1 {} {0.182690827446 0.173344032364 0.15586777008} H3 18 0.0 1
14 {} {0.848715627321 0.307682021545 0.564442335754} Si12 19 0.0 1
14 {} {0.849113992522 0.383726459667 0.939122782102} Si13 20 0.0 1
14 {} {0.0985895761001 0.308154691097 0.69401374587} Si14 21 0.0 1
14 {} {0.0994784345315 0.386226609285 0.812384421977} Si15 22 0.0 1
14 {} {0.847800352318 0.536930252849 0.949951589283} Si16 23 0.0 1
14 {} {0.098401712325 0.542633996009 0.822784715926} Si17 24 0.0 1
14 {} {0.850081608986 0.4639867031 0.561743934565} Si18 25 0.0 1
14 {} {0.844975018426 0.228526885651 0.942679911276} Si19 26 0.0 1
14 {} {0.0990352334338 0.464395053972 0.692063589993} Si20 27 0.0 1
14 {} {0.0950017855404 0.229451426738 0.81483205869} Si21 28 0.0 1
8 {} {0.362050750262 0.588717817505 0.0463811199742} O5 29 0.0 1
1 {} {0.262244291555 0.593589711819 0.106037052338} H4 30 0.0 1
8 {} {0.127381322964 0.599236352841 0.754810148487} O6 31 0.0 1
1 {} {0.0377215488616 0.623293119241 0.7298965319} H5 32 0.0 1
8 {} {0.333696240532 0.176993203029 0.0411483990607} O7 33 0.0 1
1 {} {0.932863842276 0.173449686793 0.101241326117} H6 34 0.0 1
8 {} {0.0838969039738 0.178656166593 0.714468357863} O8 35 0.0 1
1 {} {0.183383609972 0.17504103726 0.654602513065} H7 36 0.0 1
14 {} {0.348326026228 0.307106320823 0.0629430451961} Si22 37 0.0 1
14 {} {0.349066067674 0.384786114621 0.4441034295} Si23 38 0.0 1
14 {} {0.598369704897 0.307166380685 0.192999685485} Si24 39 0.0 1
14 {} {0.59927922037 0.383295129806 0.31779099842} Si25 40 0.0 1
14 {} {0.35388549442 0.540371894579 0.434482839398} Si26 41 0.0 1
14 {} {0.60626325228 0.538392781166 0.308430586523} Si27 42 0.0 1
14 {} {0.350959878261 0.458328835012 0.0667950043808} Si28 43 0.0 1
14 {} {0.344907948605 0.229082794374 0.442022755965} Si29 44 0.0 1
14 {} {0.600540780337 0.458973303841 0.195034814707} Si30 45 0.0 1
14 {} {0.594919684062 0.228702794544 0.313906842134} Si31 46 0.0 1
8 {} {0.852500308197 0.59426845539 0.525856827112} O9 47 0.0 1
1 {} {0.944122302768 0.621238253928 0.52242447228} H8 48 0.0 1
8 {} {0.613887437572 0.589820667313 0.211094868013} O10 49 0.0 1
1 {} {0.513643326545 0.593862199215 0.151238068008} H9 50 0.0 1
8 {} {0.833742355233 0.178159251544 0.541483384866} O11 51 0.0 1
1 {} {0.433039046979 0.174427813482 0.601348909766} H10 52 0.0 1
8 {} {0.583907399669 0.177085913363 0.21581975362} O12 53 0.0 1
1 {} {0.682910659214 0.173474319466 0.155686498447} H11 54 0.0 1
14 {} {0.348326229752 0.30743412412 0.564347220276} Si32 55 0.0 1
14 {} {0.349576941361 0.383768787089 0.939582075173} Si33 56 0.0 1
14 {} {0.598503500132 0.307874404629 0.693540320406} Si34 57 0.0 1
14 {} {0.599276696066 0.385821215616 0.812143318755} Si35 58 0.0 1
14 {} {0.349472912609 0.536676440438 0.95103327067} Si36 59 0.0 1
14 {} {0.597327523379 0.540264223525 0.822980560437} Si37 60 0.0 1
14 {} {0.349966830764 0.463357998099 0.562799773627} Si38 61 0.0 1
14 {} {0.344905141543 0.228510027108 0.942784094546} Si39 62 0.0 1
14 {} {0.600264887145 0.464268104736 0.692342634962} Si40 63 0.0 1
14 {} {0.594899005929 0.229281777575 0.814842056117} Si41 64 0.0 1
8 {} {0.862146122936 0.589355955401 0.0443137072157} O13 65 0.0 1
1 {} {0.762817021036 0.593718249788 0.104565343575} H12 66 0.0 1
8 {} {0.593178065007 0.595316018643 0.742950406492} O14 67 0.0 1
14 {} {0.601692021456 0.660594902767 0.740452531773} Si42 68 0.0 1
8 {} {0.833849079111 0.177031004849 0.0410942931926} O15 69 0.0 1
1 {} {0.432792888781 0.173420643775 0.101209366} H13 70 0.0 1
8 {} {0.583749991408 0.178418484901 0.714667101722} O16 71 0.0 1
1 {} {0.683172993152 0.174942659679 0.654684369054} H14 72 0.0 1
7 {} {0.461368039856 0.686320314806 0.635885552574} N 73 0.0 1
1 {} {0.439759543566 0.744285099981 0.651559306674} H16 74 0.0 1
9 {} {0.804985363316 0.675062951299 0.720876831834} F4 75 0.0 1
9 {} {0.362350425487 0.6778555231 0.387877822334} F5 76 0.0 1
9 {} {0.554218633183 0.680480017824 0.876986998867} F3 77 0.0 1
9 {} {0.124676148919 0.668566755872 0.556974174833} F1 78 0.0 1
9 {} {0.424798682358 0.778512534889 0.66901445522} F2 79 0.0 1
9 {} {0.588148208226 0.748136425279 0.509639754918} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end